(6S)-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;sulfane

C22H27ClFNO5S — CID 158770990

IUPAC(6S)-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;sulfane
SMILESCOCCCOc1cc2c(cc1Cl)-c1c(F)c(=O)c(C(=O)O)cn1[C@H](C(C)(C)C)C2.S
InChIInChI=1S/C22H25ClFNO5.H2S/c1-22(2,3)17-9-12-8-16(30-7-5-6-29-4)15(23)10-13(12)19-18(24)20(26)14(21(27)28)11-25(17)19;/h8,10-11,17H,5-7,9H2,1-4H3,(H,27,28);1H2/t17-;/m0./s1
InChIKeyIPWAXCJTWJJZFS-LMOVPXPDSA-N
MW471.98 g/mol
LogP4.68
Rot. Bonds6

About (6S)-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;sulfane

(6S)-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;sulfane (PubChem CID 158770990) has the molecular formula C22H27ClFNO5S and a molecular weight of 471.98 g/mol. Its IUPAC name is (6S)-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;sulfane.

Molecular Properties

Compound Name(6S)-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;sulfane
PubChem CID158770990
Molecular FormulaC22H27ClFNO5S
Molecular Weight471.98 g/mol
Exact Mass471.13
IUPAC Name(6S)-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;sulfane
SMILESCOCCCOc1cc2c(cc1Cl)-c1c(F)c(=O)c(C(=O)O)cn1[C@H](C(C)(C)C)C2.S
InChIInChI=1S/C22H25ClFNO5.H2S/c1-22(2,3)17-9-12-8-16(30-7-5-6-29-4)15(23)10-13(12)19-18(24)20(26)14(21(27)28)11-25(17)19;/h8,10-11,17H,5-7,9H2,1-4H3,(H,27,28);1H2/t17-;/m0./s1
InChIKeyIPWAXCJTWJJZFS-LMOVPXPDSA-N
XLogP4.68
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.98
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(6R)-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 134223959
3-acetyl-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one
CID 135132542
(6S)-3-acetyl-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one
CID 135132545
6-tert-butyl-10-chloro-1-isocyano-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 140879827
(6S)-6-tert-butyl-1-fluoro-9-(3-methoxypropoxy)-2-oxo-10-(trideuteriomethoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 134210692
(6S)-10-chloro-6-deuterio-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid
CID 140879824
3-acetyl-6-tert-butyl-1-fluoro-10-methoxy-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one
CID 135132543
6-tert-butyl-2-cyclopropyl-11-hydroxy-3-(3-methoxypropoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid
CID 155045543
N-[6-tert-butyl-10-chloro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizin-3-yl]-1,1,1-trifluoromethanesulfonamide
CID 139462385
6-tert-butyl-10-(4-fluorophenyl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328831
(6R)-10-chloro-9-(3-methoxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118261887
6-tert-butyl-10-chloro-9-(3-methoxypropoxy)-3-pyrimidin-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 139462475

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;sulfane?
The IUPAC name of (6S)-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;sulfane (CID 158770990) is (6S)-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;sulfane.
What is the SMILES notation for (6S)-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;sulfane?
The canonical SMILES for (6S)-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;sulfane is COCCCOc1cc2c(cc1Cl)-c1c(F)c(=O)c(C(=O)O)cn1[C@H](C(C)(C)C)C2.S.
What is the InChIKey of (6S)-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;sulfane?
The InChIKey is IPWAXCJTWJJZFS-LMOVPXPDSA-N. The full InChI is InChI=1S/C22H25ClFNO5.H2S/c1-22(2,3)17-9-12-8-16(30-7-5-6-29-4)15(23)10-13(12)19-18(24)20(26)14(21(27)28)11-25(17)19;/h8,10-11,17H,5-7,9H2,1-4H3,(H,27,28);1H2/t17-;/m0./s1.
What are the key properties of (6S)-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;sulfane?
(6S)-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;sulfane has a molecular weight of 471.98 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;sulfane is sourced from PubChem (CID 158770990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).